Information card for entry 7109019

Structure parameters

• Formula: C24 H36 B2 I N
• Calculated formula: C24 H36 B2 I N
• SMILES: [B@]12([B@@]([I]1)(CC[N]2(CC)CC)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B@@]12([B@]([I]1)(CC[N]2(CC)CC)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis of a bicyclic diborane by selective boron carbon bond formation
• Authors of publication: Holger Braunschweig; Alexander Damme; Thomas Kupfer
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2774
• a: 8.3238 ± 0.0017 Å
• b: 8.5956 ± 0.0017 Å
• c: 16.157 ± 0.003 Å
• α: 95.4 ± 0.03°
• β: 90.39 ± 0.03°
• γ: 104.22 ± 0.03°
• Cell volume: 1115.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No